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| SMILES: | S(=O)(=O)(NC(C(O)=O)CS(O)(=O)=O)c1c2c(ccc1)c(N(C)C)ccc2 |
| InChI: | InChI=1/C15H18N2O7S2/c1-17(2)13-7-3-6-11-10(13)5-4-8-14(11)26(23,24)16-12(15(18)19)9-25(20,21)22/h3-8,12,16H,9H2,1-2H3,(H,18,19)(H,20,21,22)/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=84.8333 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.448 g/mol | logS: -3.04454 | SlogP: -0.0406 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1347 | Sterimol/B1: 3.26474 | Sterimol/B2: 3.32707 | Sterimol/B3: 6.13436 | |||
| Sterimol/B4: 6.22888 | Sterimol/L: 16.5997 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 569.054 | Positive charged surface: 338.287 | Negative charged surface: 226.204 | Volume: 322 | |||
| Hydrophobic surface: 334.515 | Hydrophilic surface: 234.539 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
